N-tert-butyl-N-[2-(decylamino)-2-oxoethyl]-3-(naphthalen-1-ylamino)benzamide

C33H45N3O2 — CID 162677086

IUPACN-tert-butyl-N-[2-(decylamino)-2-oxoethyl]-3-(naphthalen-1-ylamino)benzamide
SMILESCCCCCCCCCCNC(=O)CN(C(=O)c1cccc(Nc2cccc3ccccc23)c1)C(C)(C)C
InChIInChI=1S/C33H45N3O2/c1-5-6-7-8-9-10-11-14-23-34-31(37)25-36(33(2,3)4)32(38)27-19-15-20-28(24-27)35-30-22-16-18-26-17-12-13-21-29(26)30/h12-13,15-22,24,35H,5-11,14,23,25H2,1-4H3,(H,34,37)
InChIKeyIWAQXVIDBRDNAB-UHFFFAOYSA-N
MW515.74 g/mol
LogP8.08
Rot. Bonds14

About N-tert-butyl-N-[2-(decylamino)-2-oxoethyl]-3-(naphthalen-1-ylamino)benzamide

N-tert-butyl-N-[2-(decylamino)-2-oxoethyl]-3-(naphthalen-1-ylamino)benzamide (PubChem CID 162677086) has the molecular formula C33H45N3O2 and a molecular weight of 515.74 g/mol. Its IUPAC name is N-tert-butyl-N-[2-(decylamino)-2-oxoethyl]-3-(naphthalen-1-ylamino)benzamide.

Molecular Properties

Compound NameN-tert-butyl-N-[2-(decylamino)-2-oxoethyl]-3-(naphthalen-1-ylamino)benzamide
PubChem CID162677086
Molecular FormulaC33H45N3O2
Molecular Weight515.74 g/mol
Exact Mass515.35
IUPAC NameN-tert-butyl-N-[2-(decylamino)-2-oxoethyl]-3-(naphthalen-1-ylamino)benzamide
SMILESCCCCCCCCCCNC(=O)CN(C(=O)c1cccc(Nc2cccc3ccccc23)c1)C(C)(C)C
InChIInChI=1S/C33H45N3O2/c1-5-6-7-8-9-10-11-14-23-34-31(37)25-36(33(2,3)4)32(38)27-19-15-20-28(24-27)35-30-22-16-18-26-17-12-13-21-29(26)30/h12-13,15-22,24,35H,5-11,14,23,25H2,1-4H3,(H,34,37)
InChIKeyIWAQXVIDBRDNAB-UHFFFAOYSA-N
XLogP8.08
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.74
LogP ≤ 58.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-N-[2-(decylamino)-2-oxoethyl]-3-(4-fluoroanilino)benzamide
CID 162655476
2-naphthalen-1-yl-N-octadecylacetamide
CID 71334923
N-nonylnaphthalen-1-amine
CID 63488249
N-icosylnaphthalen-1-amine
CID 53260207
1-[3-(quinolin-4-ylamino)phenyl]octan-1-one
CID 159530108
2-[(3-acetamidobenzoyl)-tert-butylamino]acetic acid
CID 79264867
N-naphthalen-1-yldodecanamide
CID 588517
N-dodecylnaphthalene-1-carboxamide
CID 4278758
N-butyl-3-(heptanoylamino)benzamide
CID 54789148
N-ethyl-3-[[2-(naphthalen-1-ylamino)-2-oxoethyl]amino]-N-phenylbenzamide
CID 54838962
N-(3-anilinopropyl)nonanamide
CID 56586452
N-[3-(hexylamino)-3-oxopropyl]benzamide
CID 17154430

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[2-(decylamino)-2-oxoethyl]-3-(naphthalen-1-ylamino)benzamide?
The IUPAC name of N-tert-butyl-N-[2-(decylamino)-2-oxoethyl]-3-(naphthalen-1-ylamino)benzamide (CID 162677086) is N-tert-butyl-N-[2-(decylamino)-2-oxoethyl]-3-(naphthalen-1-ylamino)benzamide.
What is the SMILES notation for N-tert-butyl-N-[2-(decylamino)-2-oxoethyl]-3-(naphthalen-1-ylamino)benzamide?
The canonical SMILES for N-tert-butyl-N-[2-(decylamino)-2-oxoethyl]-3-(naphthalen-1-ylamino)benzamide is CCCCCCCCCCNC(=O)CN(C(=O)c1cccc(Nc2cccc3ccccc23)c1)C(C)(C)C.
What is the InChIKey of N-tert-butyl-N-[2-(decylamino)-2-oxoethyl]-3-(naphthalen-1-ylamino)benzamide?
The InChIKey is IWAQXVIDBRDNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N3O2/c1-5-6-7-8-9-10-11-14-23-34-31(37)25-36(33(2,3)4)32(38)27-19-15-20-28(24-27)35-30-22-16-18-26-17-12-13-21-29(26)30/h12-13,15-22,24,35H,5-11,14,23,25H2,1-4H3,(H,34,37).
What are the key properties of N-tert-butyl-N-[2-(decylamino)-2-oxoethyl]-3-(naphthalen-1-ylamino)benzamide?
N-tert-butyl-N-[2-(decylamino)-2-oxoethyl]-3-(naphthalen-1-ylamino)benzamide has a molecular weight of 515.74 g/mol, XLogP of 8.08, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[2-(decylamino)-2-oxoethyl]-3-(naphthalen-1-ylamino)benzamide is sourced from PubChem (CID 162677086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).